[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

C20H21FN2O4 — CID 98411556

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)17-22-16(27-23-17)10-26-18(24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,25H,5-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyKLGCAUNYPGAMNA-CJKMCJCZSA-N
MW372.40 g/mol
LogP3.25
Rot. Bonds4

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98411556) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98411556
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)17-22-16(27-23-17)10-26-18(24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,25H,5-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyKLGCAUNYPGAMNA-CJKMCJCZSA-N
XLogP3.25
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9270967
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061618
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidoadamantane-1-carboxylate
CID 55328220
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 16543489
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458966
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458949
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98173341
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 39866866

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98411556) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is O=C(OCc1nc(-c2ccc(F)cc2)no1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is KLGCAUNYPGAMNA-CJKMCJCZSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)17-22-16(27-23-17)10-26-18(24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,25H,5-11H2/t12-,13-,19?,20?/m1/s1.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98411556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).